相关论文: A Deep Autoencoder Framework for Discovery of Meta…

Trajectory forecasting is crucial for video surveillance analytics, as it enables the anticipation of future movements for a set of agents, e.g. basketball players engaged in intricate interactions with long-term intentions. Deep generative…

The contractive auto-encoder learns a representation of the input data that captures the local manifold structure around each data point, through the leading singular vectors of the Jacobian of the transformation from input to…

Selection of appropriate collective variables for enhancing sampling of molecular simulations remains an unsolved problem in computational biophysics. In particular, picking initial collective variables (CVs) is particularly challenging in…

The periodic table is a fundamental representation of chemical elements that plays essential theoretical and practical roles. The research article discusses the experiences of unsupervised training of neural networks to represent elements…

We consider the problem of encoding pairwise correlations between coupled dynamical systems in a low-dimensional latent space based on few distinct observations. We used variational autoencoders (VAE) to embed temporal correlations between…

Methods that combine collective variable (CV) based enhanced sampling and global tempering approaches are used in speeding-up the conformational sampling and free energy calculation of large and soft systems with a plethora of energy…

The data-driven drug design problem can be formulated as an optimization task of a potentially expensive black-box objective function over a huge high-dimensional and structured molecular space. The junction tree variational autoencoder…

Recent state-of-the-art autoencoder based generative models have an encoder-decoder structure and learn a latent representation with a pre-defined distribution that can be sampled from. Implementing the encoder networks of these models in a…

The discovery of ordered structures in pattern-forming systems, such as the Landau-Brazovskii (LB) model, is often limited by the sensitivity of numerical solvers to the prescribed computational domain size. Incompatible domains induce…

Variational Autoencoders (VAEs) are powerful generative models for learning latent representations. Standard VAEs generate dispersed and unstructured latent spaces by utilizing all dimensions, which limits their interpretability, especially…

We develop Riemannian approaches to variational autoencoders (VAEs) for PDE-type ambient data with regularizing geometric latent dynamics, which we refer to as VAE-DLM, or VAEs with dynamical latent manifolds. We redevelop the VAE framework…

To address the time-scale limitations in molecular dynamics (MD) simulations, numerous enhanced sampling methods have been developed to expedite the exploration of complex free energy landscapes. A commonly employed approach accelerates the…

Learning in the latent variable model is challenging in the presence of the complex data structure or the intractable latent variable. Previous variational autoencoders can be low effective due to the straightforward encoder-decoder…

This paper introduces a Bayesian framework that combines Markov chain Monte Carlo (MCMC) sampling, dimensionality reduction, and neural density estimation to efficiently handle inverse problems that (i) must be solved multiple times, and…

Collective variables (CVs) are low-dimensional projections of high-dimensional system states. They are used to gain insights into complex emergent dynamical behaviors of processes on networks. The relation between CVs and network measures…

We present a systematic investigation of convolutional autoencoders for the reduced-order representation of three-dimensional interfacial multiphase flows. Focusing on the reconstruction of phase indicators, we examine how the choice of…

The advent of neural-network-based deep learning techniques has led to the emergence of increasingly sophisticated numerical interatomic potentials, including graph neural networks and large language-motivated foundation models.…

We propose a composable framework for latent space image augmentation that allows for easy combination of multiple augmentations. Image augmentation has been shown to be an effective technique for improving the performance of a wide variety…

The integrative analysis of histopathological images and genomic data has received increasing attention for survival prediction of human cancers. However, the existing studies always hold the assumption that full modalities are available.…

Learning interpretable and disentangled representations of data is a key topic in machine learning research. Variational Autoencoder (VAE) is a scalable method for learning directed latent variable models of complex data. It employs a clear…